An Evolutionary Approach with Pharmacophore-Based Scoring Functions for Virtual Database Screening

We have developed a new tool for virtual database screening. This tool, referred to as the Generic Evolutionary Method for molecular DOCKing (GEMDOCK), combines an evolutionary approach and a new pharmacophore-based scoring function. The former integrates discrete and continuous global search strategies with local search strategies to speed up convergence. The latter simultaneously serves as the scoring function of both molecular docking and post-docking analysis to improve the number of the true positives. We accessed the accuracy of our approach on HSV-1 thymidine kinase using a ligand database on which competing tools were evaluated. The accuracies of our predictions were 0.54 for

• Type: Conference
• Year: 2004
• Where: GECCO
• Authors: Jinn-Moon Yang, Tsai-Wei Shen, Yen-Fu Chen, Yi-Yuan Chiu
• Keywords: GECCO 2004, Molecular Docking, Scoring Function, Search Strategies